FMO DATABASE

FMODB ID: YNY12

Calculation Name: 3DDM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DDM

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	363
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5449943.431442
FMO2-HF: Nuclear repulsion	5317463.919147
FMO2-HF: Total energy	-132479.512295
FMO2-MP2: Total energy	-132868.565578

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:8:ALA)

Summations of interaction energy for fragment #1(A:8:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-3.103	-1.087	-0.013	-1.004	-1	0.005

Interaction energy analysis for fragmet #1(A:8:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : 0.002

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	10	ILE	0	0.012	0.005	3.825	-1.230	0.525	-0.016	-0.938	-0.802	0.005
4	A	11	THR	0	0.001	-0.011	6.642	0.454	0.454	0.000	0.000	0.000	0.000
5	A	12	PRO	0	-0.016	-0.003	9.021	0.152	0.152	0.000	0.000	0.000	0.000
6	A	13	ALA	0	0.020	0.018	11.853	0.067	0.067	0.000	0.000	0.000	0.000
7	A	14	ARG	1	0.768	0.853	14.188	0.373	0.373	0.000	0.000	0.000	0.000
8	A	15	VAL	0	0.006	0.004	15.955	-0.045	-0.045	0.000	0.000	0.000	0.000
9	A	16	ARG	1	0.833	0.925	18.215	0.261	0.261	0.000	0.000	0.000	0.000
10	A	17	ALA	0	0.016	0.012	21.032	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	18	HIS	0	-0.056	-0.039	22.078	0.042	0.042	0.000	0.000	0.000	0.000
12	A	19	VAL	0	0.004	0.000	26.147	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	20	PHE	0	-0.045	-0.026	26.266	0.008	0.008	0.000	0.000	0.000	0.000
14	A	21	ARG	1	0.775	0.835	31.328	0.118	0.118	0.000	0.000	0.000	0.000
15	A	22	TYR	0	0.027	0.018	34.597	0.006	0.006	0.000	0.000	0.000	0.000
16	A	23	PRO	0	-0.006	0.003	36.265	0.000	0.000	0.000	0.000	0.000	0.000
17	A	24	VAL	0	0.002	0.001	40.022	0.004	0.004	0.000	0.000	0.000	0.000
18	A	36	HIS	1	0.911	0.954	41.299	0.083	0.083	0.000	0.000	0.000	0.000
19	A	37	ASP	-1	-0.804	-0.905	37.720	-0.102	-0.102	0.000	0.000	0.000	0.000
20	A	38	ARG	1	0.826	0.911	34.150	0.113	0.113	0.000	0.000	0.000	0.000
21	A	39	PRO	0	0.010	0.016	32.666	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	40	ALA	0	0.035	-0.002	27.987	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	41	VAL	0	0.019	0.005	24.832	0.006	0.006	0.000	0.000	0.000	0.000
24	A	42	LEU	0	-0.015	0.006	22.467	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	43	VAL	0	-0.015	-0.021	18.483	0.011	0.011	0.000	0.000	0.000	0.000
26	A	44	GLU	-1	-0.779	-0.854	17.075	-0.302	-0.302	0.000	0.000	0.000	0.000
27	A	45	VAL	0	-0.011	-0.019	12.301	0.023	0.023	0.000	0.000	0.000	0.000
28	A	46	GLU	-1	-0.868	-0.926	13.006	-0.366	-0.366	0.000	0.000	0.000	0.000
29	A	47	ASP	-1	-0.779	-0.915	6.386	-1.608	-1.608	0.000	0.000	0.000	0.000
30	A	48	SER	0	-0.008	-0.006	8.024	0.072	0.072	0.000	0.000	0.000	0.000
31	A	49	ASP	-1	-0.878	-0.925	5.892	-0.344	-0.344	0.000	0.000	0.000	0.000
32	A	50	GLY	0	-0.002	0.007	9.256	0.097	0.097	0.000	0.000	0.000	0.000
33	A	51	ALA	0	-0.051	-0.011	8.265	0.031	0.031	0.000	0.000	0.000	0.000
34	A	52	VAL	0	0.030	0.007	10.350	-0.064	-0.064	0.000	0.000	0.000	0.000
35	A	53	GLY	0	-0.012	0.015	12.377	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	54	TRP	0	-0.007	-0.033	13.117	0.045	0.045	0.000	0.000	0.000	0.000
37	A	55	GLY	0	0.043	0.015	16.402	-0.031	-0.031	0.000	0.000	0.000	0.000
38	A	56	GLU	-1	-0.799	-0.876	18.562	-0.176	-0.176	0.000	0.000	0.000	0.000
39	A	57	VAL	0	-0.007	0.015	22.195	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	58	TRP	0	0.000	0.010	24.274	0.022	0.022	0.000	0.000	0.000	0.000
41	A	59	CYS	0	-0.034	-0.039	27.320	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	60	ASN	0	-0.021	0.010	30.473	0.014	0.014	0.000	0.000	0.000	0.000
43	A	61	PHE	0	0.003	0.031	33.406	0.010	0.010	0.000	0.000	0.000	0.000
44	A	62	PRO	0	0.039	-0.010	34.186	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	63	ALA	0	0.062	0.025	36.057	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	64	CYS	0	-0.022	-0.016	36.921	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	65	GLY	0	0.015	0.010	34.143	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	66	ALA	0	0.039	0.027	30.876	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	67	GLU	-1	-0.770	-0.890	30.144	-0.149	-0.149	0.000	0.000	0.000	0.000
50	A	68	HIS	0	-0.038	-0.033	30.737	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	69	ARG	1	0.858	0.929	27.439	0.172	0.172	0.000	0.000	0.000	0.000
52	A	70	ALA	0	0.037	0.024	26.073	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	71	ARG	1	0.926	0.962	26.226	0.166	0.166	0.000	0.000	0.000	0.000
54	A	72	LEU	0	0.010	0.038	26.746	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	73	VAL	0	0.023	0.010	21.104	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	74	GLU	-1	-0.834	-0.928	22.382	-0.242	-0.242	0.000	0.000	0.000	0.000
57	A	75	THR	0	-0.104	-0.083	24.104	0.004	0.004	0.000	0.000	0.000	0.000
58	A	76	VAL	0	-0.020	-0.004	25.113	0.006	0.006	0.000	0.000	0.000	0.000
59	A	77	LEU	0	0.000	-0.005	20.621	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	78	ALA	0	0.018	0.023	19.137	-0.043	-0.043	0.000	0.000	0.000	0.000
61	A	79	PRO	0	0.001	0.002	18.749	-0.034	-0.034	0.000	0.000	0.000	0.000
62	A	80	LEU	0	-0.068	-0.024	19.632	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	81	LEU	0	-0.018	-0.018	13.925	-0.037	-0.037	0.000	0.000	0.000	0.000
64	A	82	THR	0	-0.004	0.003	14.647	-0.077	-0.077	0.000	0.000	0.000	0.000
65	A	83	ALA	0	-0.024	0.004	16.083	0.045	0.045	0.000	0.000	0.000	0.000
66	A	84	ARG	1	0.792	0.890	12.223	0.766	0.766	0.000	0.000	0.000	0.000
67	A	85	ALA	0	0.067	0.053	8.577	-0.041	-0.041	0.000	0.000	0.000	0.000
68	A	86	PHE	0	-0.039	-0.027	8.723	0.289	0.289	0.000	0.000	0.000	0.000
69	A	87	ALA	0	-0.010	0.002	6.250	-0.573	-0.573	0.000	0.000	0.000	0.000
70	A	88	ASP	-1	-0.833	-0.916	5.138	-2.528	-2.547	-0.001	-0.009	0.029	0.000
71	A	89	PRO	0	0.045	-0.001	7.208	0.358	0.358	0.000	0.000	0.000	0.000
72	A	90	ALA	0	0.079	0.052	10.324	0.211	0.211	0.000	0.000	0.000	0.000
73	A	91	GLN	0	-0.018	-0.015	10.515	0.112	0.112	0.000	0.000	0.000	0.000
74	A	92	ALA	0	0.012	-0.001	11.944	0.131	0.131	0.000	0.000	0.000	0.000
75	A	93	PHE	0	0.000	0.006	13.655	0.123	0.123	0.000	0.000	0.000	0.000
76	A	94	ALA	0	0.026	0.007	15.721	0.079	0.079	0.000	0.000	0.000	0.000
77	A	95	HIS	0	-0.049	-0.019	16.025	0.108	0.108	0.000	0.000	0.000	0.000
78	A	96	LEU	0	0.009	-0.004	17.433	0.065	0.065	0.000	0.000	0.000	0.000
79	A	97	GLU	-1	-0.814	-0.887	19.803	-0.277	-0.277	0.000	0.000	0.000	0.000
80	A	98	ALA	0	0.005	0.002	21.103	0.037	0.037	0.000	0.000	0.000	0.000
81	A	99	ARG	1	0.837	0.919	20.622	0.346	0.346	0.000	0.000	0.000	0.000
82	A	100	THR	0	-0.025	-0.030	23.463	0.021	0.021	0.000	0.000	0.000	0.000
83	A	101	ALA	0	0.027	0.024	25.762	0.019	0.019	0.000	0.000	0.000	0.000
84	A	102	VAL	0	0.009	-0.011	27.584	0.014	0.014	0.000	0.000	0.000	0.000
85	A	103	LEU	0	0.017	0.016	28.150	0.012	0.012	0.000	0.000	0.000	0.000
86	A	104	ALA	0	0.029	0.023	29.093	0.010	0.010	0.000	0.000	0.000	0.000
87	A	105	ILE	0	-0.021	-0.006	31.074	0.011	0.011	0.000	0.000	0.000	0.000
88	A	106	GLN	0	-0.053	-0.033	33.953	0.012	0.012	0.000	0.000	0.000	0.000
89	A	107	THR	0	-0.028	-0.024	32.944	0.006	0.006	0.000	0.000	0.000	0.000
90	A	108	GLY	0	0.007	0.020	34.960	0.006	0.006	0.000	0.000	0.000	0.000
91	A	109	GLU	-1	-0.869	-0.934	31.811	-0.166	-0.166	0.000	0.000	0.000	0.000
92	A	110	PRO	0	0.012	-0.005	29.821	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	111	GLY	0	0.001	0.005	28.664	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	112	PRO	0	-0.007	-0.002	28.417	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	113	LEU	0	0.046	0.024	26.304	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	114	ALA	0	0.030	0.031	24.455	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	115	GLN	0	0.071	0.052	23.544	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	116	ALA	0	-0.019	-0.015	23.413	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	117	ILE	0	-0.010	-0.015	19.330	-0.037	-0.037	0.000	0.000	0.000	0.000
100	A	118	ALA	0	-0.037	-0.006	19.176	-0.054	-0.054	0.000	0.000	0.000	0.000
101	A	119	GLY	0	0.049	0.008	19.040	-0.032	-0.032	0.000	0.000	0.000	0.000
102	A	120	LEU	0	-0.023	-0.029	16.825	-0.027	-0.027	0.000	0.000	0.000	0.000
103	A	121	ASP	-1	-0.754	-0.840	14.365	-0.809	-0.809	0.000	0.000	0.000	0.000
104	A	122	ILE	0	-0.043	-0.018	14.047	-0.087	-0.087	0.000	0.000	0.000	0.000
105	A	123	ALA	0	0.009	0.011	14.509	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	124	LEU	0	-0.008	-0.001	10.710	-0.076	-0.076	0.000	0.000	0.000	0.000
107	A	125	CYS	0	-0.027	-0.004	9.383	-0.280	-0.280	0.000	0.000	0.000	0.000
108	A	126	ASP	-1	-0.749	-0.852	10.275	-0.476	-0.476	0.000	0.000	0.000	0.000
109	A	127	LEU	0	-0.007	-0.006	7.491	0.051	0.051	0.000	0.000	0.000	0.000
110	A	128	ALA	0	-0.020	-0.013	5.763	-0.047	-0.047	0.000	0.000	0.000	0.000
111	A	129	ALA	0	-0.025	-0.005	6.348	0.096	0.096	0.000	0.000	0.000	0.000
112	A	130	ARG	1	0.849	0.896	9.110	0.557	0.557	0.000	0.000	0.000	0.000
113	A	131	ARG	1	0.792	0.891	4.179	0.747	1.027	0.004	-0.057	-0.227	0.000
114	A	132	ALA	0	-0.056	-0.012	5.912	0.375	0.375	0.000	0.000	0.000	0.000
115	A	133	GLY	0	-0.024	-0.015	6.916	0.167	0.167	0.000	0.000	0.000	0.000
116	A	134	GLN	0	-0.031	-0.031	10.087	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	135	PRO	0	-0.007	0.037	12.072	-0.089	-0.089	0.000	0.000	0.000	0.000
118	A	136	LEU	0	0.001	-0.024	12.775	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	137	TRP	0	-0.010	-0.011	14.445	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	138	ALA	0	-0.009	0.001	14.486	0.010	0.010	0.000	0.000	0.000	0.000
121	A	139	TRP	0	0.033	0.026	6.751	0.104	0.104	0.000	0.000	0.000	0.000
122	A	140	LEU	0	-0.061	-0.021	11.575	-0.026	-0.026	0.000	0.000	0.000	0.000
123	A	141	GLY	0	0.011	0.000	13.706	0.029	0.029	0.000	0.000	0.000	0.000
124	A	142	GLY	0	-0.005	0.008	15.088	0.025	0.025	0.000	0.000	0.000	0.000
125	A	143	SER	0	-0.030	-0.026	17.919	0.017	0.017	0.000	0.000	0.000	0.000
126	A	144	GLY	0	-0.040	-0.020	20.597	0.020	0.020	0.000	0.000	0.000	0.000
127	A	145	ASP	-1	-0.816	-0.900	21.628	-0.073	-0.073	0.000	0.000	0.000	0.000
128	A	146	ARG	1	0.945	0.979	23.269	0.033	0.033	0.000	0.000	0.000	0.000
129	A	147	ILE	0	-0.017	0.002	25.122	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	148	GLY	0	0.036	0.020	28.088	0.006	0.006	0.000	0.000	0.000	0.000
131	A	149	VAL	0	-0.010	-0.009	29.986	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	150	TYR	0	0.008	0.009	32.520	0.008	0.008	0.000	0.000	0.000	0.000
133	A	151	ALA	0	0.007	0.017	34.872	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	152	SER	0	0.006	-0.027	34.839	0.005	0.005	0.000	0.000	0.000	0.000
135	A	153	GLY	0	-0.004	-0.008	36.982	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	154	ILE	0	0.008	0.011	39.413	0.000	0.000	0.000	0.000	0.000	0.000
137	A	155	ASN	0	-0.048	-0.040	42.585	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	156	PRO	0	-0.009	0.002	45.217	0.002	0.002	0.000	0.000	0.000	0.000
139	A	157	GLU	-1	-0.844	-0.919	48.484	-0.058	-0.058	0.000	0.000	0.000	0.000
140	A	158	ASN	0	-0.015	-0.014	49.518	0.002	0.002	0.000	0.000	0.000	0.000
141	A	159	PRO	0	0.015	0.004	47.351	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	160	GLU	-1	-0.799	-0.909	47.487	-0.047	-0.047	0.000	0.000	0.000	0.000
143	A	161	ASP	-1	-0.840	-0.901	49.260	-0.043	-0.043	0.000	0.000	0.000	0.000
144	A	162	VAL	0	-0.021	-0.017	43.063	0.000	0.000	0.000	0.000	0.000	0.000
145	A	163	VAL	0	0.007	0.004	44.125	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	164	ALA	0	0.024	0.021	44.749	0.000	0.000	0.000	0.000	0.000	0.000
147	A	165	ARG	1	0.739	0.842	40.505	0.064	0.064	0.000	0.000	0.000	0.000
148	A	166	LYS	1	0.800	0.886	37.282	0.074	0.074	0.000	0.000	0.000	0.000
149	A	167	ALA	0	0.030	0.020	40.630	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	168	ALA	0	-0.037	-0.008	42.353	0.001	0.001	0.000	0.000	0.000	0.000
151	A	169	GLU	-1	-0.804	-0.881	38.646	-0.065	-0.065	0.000	0.000	0.000	0.000
152	A	170	GLY	0	0.016	0.021	38.070	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	171	TYR	0	-0.016	-0.016	33.426	0.000	0.000	0.000	0.000	0.000	0.000
154	A	172	ARG	1	0.854	0.900	37.921	0.049	0.049	0.000	0.000	0.000	0.000
155	A	173	ALA	0	0.049	0.032	37.086	0.002	0.002	0.000	0.000	0.000	0.000
156	A	174	PHE	0	-0.013	-0.003	38.793	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	175	LYS	1	0.846	0.921	35.081	0.105	0.105	0.000	0.000	0.000	0.000
158	A	176	LEU	0	0.008	0.002	40.329	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	177	LYS	1	0.767	0.881	39.107	0.089	0.089	0.000	0.000	0.000	0.000
160	A	178	VAL	0	-0.027	-0.021	43.773	0.004	0.004	0.000	0.000	0.000	0.000
161	A	179	GLY	0	0.006	-0.008	45.522	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	180	PHE	0	-0.060	-0.025	44.961	0.001	0.001	0.000	0.000	0.000	0.000
163	A	181	ASP	-1	-0.823	-0.935	50.275	-0.045	-0.045	0.000	0.000	0.000	0.000
164	A	182	ASP	-1	-0.705	-0.828	52.920	-0.052	-0.052	0.000	0.000	0.000	0.000
165	A	183	ALA	0	-0.036	-0.028	53.915	0.001	0.001	0.000	0.000	0.000	0.000
166	A	184	ARG	1	0.847	0.917	52.796	0.049	0.049	0.000	0.000	0.000	0.000
167	A	185	ASP	-1	-0.770	-0.882	49.840	-0.059	-0.059	0.000	0.000	0.000	0.000
168	A	186	VAL	0	-0.022	-0.020	50.886	0.000	0.000	0.000	0.000	0.000	0.000
169	A	187	ARG	1	0.957	0.991	52.891	0.042	0.042	0.000	0.000	0.000	0.000
170	A	188	ASN	0	-0.020	-0.010	49.760	0.003	0.003	0.000	0.000	0.000	0.000
171	A	189	ALA	0	-0.015	-0.005	48.667	0.000	0.000	0.000	0.000	0.000	0.000
172	A	190	LEU	0	0.009	-0.003	49.663	0.000	0.000	0.000	0.000	0.000	0.000
173	A	191	HIS	0	-0.017	-0.002	52.451	0.002	0.002	0.000	0.000	0.000	0.000
174	A	192	VAL	0	-0.001	-0.019	46.438	0.001	0.001	0.000	0.000	0.000	0.000
175	A	193	ARG	1	0.791	0.887	44.889	0.046	0.046	0.000	0.000	0.000	0.000
176	A	194	GLU	-1	-0.943	-0.974	49.732	-0.034	-0.034	0.000	0.000	0.000	0.000
177	A	195	LEU	0	-0.051	-0.016	49.317	0.001	0.001	0.000	0.000	0.000	0.000
178	A	196	LEU	0	-0.060	-0.036	44.727	0.001	0.001	0.000	0.000	0.000	0.000
179	A	197	GLY	0	0.022	0.026	48.212	0.001	0.001	0.000	0.000	0.000	0.000
180	A	198	ALA	0	-0.034	-0.038	48.317	0.000	0.000	0.000	0.000	0.000	0.000
181	A	199	ALA	0	-0.035	-0.012	44.752	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	200	THR	0	-0.030	-0.003	42.660	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	201	PRO	0	0.035	0.031	38.702	0.000	0.000	0.000	0.000	0.000	0.000
184	A	202	LEU	0	0.022	0.021	41.239	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	203	MET	0	-0.012	0.006	36.560	0.002	0.002	0.000	0.000	0.000	0.000
186	A	204	ALA	0	0.019	0.004	41.165	0.002	0.002	0.000	0.000	0.000	0.000
187	A	205	ASP	-1	-0.785	-0.868	38.580	-0.100	-0.100	0.000	0.000	0.000	0.000
188	A	206	ALA	0	0.026	0.015	41.022	0.002	0.002	0.000	0.000	0.000	0.000
189	A	207	ASN	0	-0.053	-0.019	38.451	0.004	0.004	0.000	0.000	0.000	0.000
190	A	208	GLN	0	-0.039	-0.017	37.387	0.002	0.002	0.000	0.000	0.000	0.000
191	A	209	GLY	0	-0.004	0.012	42.240	0.001	0.001	0.000	0.000	0.000	0.000
192	A	210	TRP	0	-0.041	-0.031	45.690	0.004	0.004	0.000	0.000	0.000	0.000
193	A	211	ASP	-1	-0.851	-0.922	46.627	-0.061	-0.061	0.000	0.000	0.000	0.000
194	A	212	LEU	0	0.041	0.001	47.491	0.001	0.001	0.000	0.000	0.000	0.000
195	A	213	PRO	0	0.007	-0.006	49.306	0.001	0.001	0.000	0.000	0.000	0.000
196	A	214	ARG	1	0.846	0.927	50.652	0.060	0.060	0.000	0.000	0.000	0.000
197	A	215	ALA	0	0.029	0.024	46.800	0.001	0.001	0.000	0.000	0.000	0.000
198	A	216	ARG	1	0.859	0.919	48.823	0.050	0.050	0.000	0.000	0.000	0.000
199	A	217	GLN	0	0.027	0.026	50.731	0.002	0.002	0.000	0.000	0.000	0.000
200	A	218	MET	0	-0.013	-0.010	49.752	0.003	0.003	0.000	0.000	0.000	0.000
201	A	219	ALA	0	0.007	-0.002	47.437	0.001	0.001	0.000	0.000	0.000	0.000
202	A	220	GLN	0	-0.047	-0.037	48.924	0.001	0.001	0.000	0.000	0.000	0.000
203	A	221	ARG	1	0.769	0.862	52.200	0.047	0.047	0.000	0.000	0.000	0.000
204	A	222	LEU	0	0.020	0.015	47.021	0.001	0.001	0.000	0.000	0.000	0.000
205	A	223	GLY	0	0.006	0.025	49.444	0.000	0.000	0.000	0.000	0.000	0.000
206	A	224	PRO	0	0.003	-0.006	49.968	0.000	0.000	0.000	0.000	0.000	0.000
207	A	225	ALA	0	0.013	0.010	48.495	0.001	0.001	0.000	0.000	0.000	0.000
208	A	226	GLN	0	-0.074	-0.031	47.191	0.000	0.000	0.000	0.000	0.000	0.000
209	A	227	LEU	0	0.000	0.002	43.357	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	228	ASP	-1	-0.835	-0.923	38.747	-0.061	-0.061	0.000	0.000	0.000	0.000
211	A	229	TRP	0	-0.064	-0.074	34.211	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	230	LEU	0	-0.025	-0.006	40.233	0.001	0.001	0.000	0.000	0.000	0.000
213	A	231	GLU	-1	-0.810	-0.884	35.758	-0.108	-0.108	0.000	0.000	0.000	0.000
214	A	232	GLU	-1	-0.796	-0.900	35.396	-0.117	-0.117	0.000	0.000	0.000	0.000
215	A	233	PRO	0	0.026	0.023	39.454	0.002	0.002	0.000	0.000	0.000	0.000
216	A	234	LEU	0	-0.022	0.003	41.962	0.004	0.004	0.000	0.000	0.000	0.000
217	A	235	ARG	1	0.995	0.979	40.989	0.080	0.080	0.000	0.000	0.000	0.000
218	A	236	ALA	0	-0.017	-0.014	36.066	0.003	0.003	0.000	0.000	0.000	0.000
219	A	237	ASP	-1	-0.936	-0.967	38.070	-0.102	-0.102	0.000	0.000	0.000	0.000
220	A	238	ARG	1	0.790	0.889	40.138	0.079	0.079	0.000	0.000	0.000	0.000
221	A	239	PRO	0	0.062	0.029	41.038	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	240	ALA	0	0.050	0.015	40.056	0.002	0.002	0.000	0.000	0.000	0.000
223	A	241	ALA	0	0.000	-0.004	41.622	0.002	0.002	0.000	0.000	0.000	0.000
224	A	242	GLU	-1	-0.788	-0.886	44.801	-0.067	-0.067	0.000	0.000	0.000	0.000
225	A	243	TRP	0	0.008	0.003	39.551	0.003	0.003	0.000	0.000	0.000	0.000
226	A	244	ALA	0	-0.018	-0.011	42.846	0.002	0.002	0.000	0.000	0.000	0.000
227	A	245	GLU	-1	-0.849	-0.907	43.860	-0.050	-0.050	0.000	0.000	0.000	0.000
228	A	246	LEU	0	-0.004	-0.010	44.099	0.002	0.002	0.000	0.000	0.000	0.000
229	A	247	ALA	0	-0.029	-0.023	42.238	0.002	0.002	0.000	0.000	0.000	0.000
230	A	248	GLN	0	-0.059	-0.019	44.147	0.003	0.003	0.000	0.000	0.000	0.000
231	A	249	ALA	0	-0.023	-0.004	47.079	0.003	0.003	0.000	0.000	0.000	0.000
232	A	250	ALA	0	-0.014	0.010	45.326	0.002	0.002	0.000	0.000	0.000	0.000
233	A	251	PRO	0	-0.009	-0.006	46.921	0.001	0.001	0.000	0.000	0.000	0.000
234	A	252	MET	0	-0.033	0.013	43.460	0.001	0.001	0.000	0.000	0.000	0.000
235	A	253	PRO	0	-0.007	-0.004	39.031	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	254	LEU	0	0.050	0.021	39.624	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	255	ALA	0	0.017	0.004	35.313	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	256	GLY	0	0.050	0.011	34.289	0.004	0.004	0.000	0.000	0.000	0.000
239	A	257	GLY	0	0.011	0.005	30.715	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	258	GLU	-1	-0.778	-0.867	30.184	-0.160	-0.160	0.000	0.000	0.000	0.000
241	A	259	ASN	0	-0.088	-0.054	31.135	-0.014	-0.014	0.000	0.000	0.000	0.000
242	A	260	ILE	0	0.003	0.029	29.846	0.007	0.007	0.000	0.000	0.000	0.000
243	A	261	ALA	0	0.001	-0.004	27.387	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	262	GLY	0	0.032	0.013	25.395	0.010	0.010	0.000	0.000	0.000	0.000
245	A	263	VAL	0	0.029	-0.004	23.293	0.010	0.010	0.000	0.000	0.000	0.000
246	A	264	ALA	0	0.054	0.029	25.312	0.013	0.013	0.000	0.000	0.000	0.000
247	A	265	ALA	0	-0.008	0.008	28.783	0.014	0.014	0.000	0.000	0.000	0.000
248	A	266	PHE	0	0.044	0.003	26.332	0.013	0.013	0.000	0.000	0.000	0.000
249	A	267	GLU	-1	-0.905	-0.940	26.534	-0.155	-0.155	0.000	0.000	0.000	0.000
250	A	268	THR	0	-0.026	-0.015	29.796	0.014	0.014	0.000	0.000	0.000	0.000
251	A	269	ALA	0	-0.005	-0.001	31.805	0.009	0.009	0.000	0.000	0.000	0.000
252	A	270	LEU	0	-0.039	-0.034	28.331	0.009	0.009	0.000	0.000	0.000	0.000
253	A	271	ALA	0	-0.055	-0.033	32.283	0.009	0.009	0.000	0.000	0.000	0.000
254	A	272	ALA	0	-0.033	-0.003	34.681	0.007	0.007	0.000	0.000	0.000	0.000
255	A	273	ARG	1	0.815	0.904	33.543	0.082	0.082	0.000	0.000	0.000	0.000
256	A	274	SER	0	0.002	0.004	36.846	0.003	0.003	0.000	0.000	0.000	0.000
257	A	275	LEU	0	-0.020	0.007	34.349	0.003	0.003	0.000	0.000	0.000	0.000
258	A	276	ARG	1	0.956	0.958	35.522	0.065	0.065	0.000	0.000	0.000	0.000
259	A	277	VAL	0	-0.004	0.002	33.013	0.000	0.000	0.000	0.000	0.000	0.000
260	A	278	MET	0	-0.002	0.006	29.364	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	279	GLN	0	-0.068	-0.074	29.207	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	280	PRO	0	0.007	0.014	24.943	0.000	0.000	0.000	0.000	0.000	0.000
263	A	281	ASP	-1	-0.787	-0.901	25.973	-0.211	-0.211	0.000	0.000	0.000	0.000
264	A	282	LEU	0	0.000	-0.007	19.299	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	283	ALA	0	0.034	0.019	21.646	-0.034	-0.034	0.000	0.000	0.000	0.000
266	A	284	LYS	1	0.695	0.822	23.534	0.160	0.160	0.000	0.000	0.000	0.000
267	A	285	TRP	0	0.005	-0.030	22.429	0.002	0.002	0.000	0.000	0.000	0.000
268	A	286	GLY	0	0.022	0.018	20.381	0.003	0.003	0.000	0.000	0.000	0.000
269	A	287	GLY	0	0.041	0.034	18.195	-0.052	-0.052	0.000	0.000	0.000	0.000
270	A	288	PHE	0	-0.014	-0.033	14.616	0.049	0.049	0.000	0.000	0.000	0.000
271	A	289	SER	0	-0.035	-0.056	13.599	0.007	0.007	0.000	0.000	0.000	0.000
272	A	290	GLY	0	-0.033	-0.005	15.328	0.039	0.039	0.000	0.000	0.000	0.000
273	A	291	CYS	0	-0.041	-0.025	19.058	0.049	0.049	0.000	0.000	0.000	0.000
274	A	292	LEU	0	0.028	0.024	15.047	0.039	0.039	0.000	0.000	0.000	0.000
275	A	293	PRO	0	-0.008	-0.003	17.241	0.045	0.045	0.000	0.000	0.000	0.000
276	A	294	VAL	0	0.019	0.018	19.997	0.032	0.032	0.000	0.000	0.000	0.000
277	A	295	ALA	0	0.029	0.023	21.996	0.025	0.025	0.000	0.000	0.000	0.000
278	A	296	ARG	1	0.842	0.905	15.993	0.231	0.231	0.000	0.000	0.000	0.000
279	A	297	ALA	0	-0.024	-0.003	22.927	0.022	0.022	0.000	0.000	0.000	0.000
280	A	298	VAL	0	-0.009	-0.013	25.287	0.017	0.017	0.000	0.000	0.000	0.000
281	A	299	VAL	0	0.001	0.005	25.948	0.013	0.013	0.000	0.000	0.000	0.000
282	A	300	ALA	0	-0.020	-0.003	25.956	0.013	0.013	0.000	0.000	0.000	0.000
283	A	301	ALA	0	-0.043	-0.002	27.972	0.011	0.011	0.000	0.000	0.000	0.000
284	A	302	GLY	0	0.022	0.009	30.872	0.006	0.006	0.000	0.000	0.000	0.000
285	A	303	LEU	0	-0.110	-0.042	31.425	0.005	0.005	0.000	0.000	0.000	0.000
286	A	304	ARG	1	0.861	0.921	30.894	0.073	0.073	0.000	0.000	0.000	0.000
287	A	305	TYR	0	0.063	0.026	23.673	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	306	CYS	0	-0.080	-0.020	28.530	0.004	0.004	0.000	0.000	0.000	0.000
289	A	307	PRO	0	0.053	0.043	25.425	0.001	0.001	0.000	0.000	0.000	0.000
290	A	308	HIS	0	-0.018	-0.021	28.159	0.011	0.011	0.000	0.000	0.000	0.000
291	A	309	TYR	0	-0.061	-0.018	26.630	-0.009	-0.009	0.000	0.000	0.000	0.000
292	A	310	LEU	0	-0.012	-0.012	28.918	0.008	0.008	0.000	0.000	0.000	0.000
293	A	311	GLY	0	0.001	0.008	28.947	0.006	0.006	0.000	0.000	0.000	0.000
294	A	312	ALA	0	-0.034	-0.023	27.067	0.013	0.013	0.000	0.000	0.000	0.000
295	A	313	GLY	0	0.030	0.005	26.224	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	314	ILE	0	-0.005	0.008	20.013	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	315	GLY	0	0.048	0.015	21.665	-0.018	-0.018	0.000	0.000	0.000	0.000
298	A	316	LEU	0	0.000	0.005	23.387	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	317	GLN	0	0.012	-0.008	21.057	0.021	0.021	0.000	0.000	0.000	0.000
300	A	318	ALA	0	-0.009	-0.006	19.282	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	319	SER	0	0.003	-0.018	20.213	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	320	ALA	0	-0.029	-0.011	23.028	0.009	0.009	0.000	0.000	0.000	0.000
303	A	321	HIS	0	0.043	0.003	18.007	0.010	0.010	0.000	0.000	0.000	0.000
304	A	322	LEU	0	0.007	0.011	18.326	0.002	0.002	0.000	0.000	0.000	0.000
305	A	323	LEU	0	-0.041	-0.019	20.137	0.013	0.013	0.000	0.000	0.000	0.000
306	A	324	ALA	0	-0.023	-0.006	21.051	0.016	0.016	0.000	0.000	0.000	0.000
307	A	325	ALA	0	-0.007	-0.006	17.821	0.019	0.019	0.000	0.000	0.000	0.000
308	A	326	VAL	0	-0.108	-0.046	19.737	0.012	0.012	0.000	0.000	0.000	0.000
309	A	327	PRO	0	0.054	0.034	22.527	0.002	0.002	0.000	0.000	0.000	0.000
310	A	328	GLY	0	0.018	0.002	25.564	0.002	0.002	0.000	0.000	0.000	0.000
311	A	329	LEU	0	-0.043	-0.029	27.147	0.008	0.008	0.000	0.000	0.000	0.000
312	A	330	ALA	0	0.003	0.005	30.334	0.005	0.005	0.000	0.000	0.000	0.000
313	A	331	SER	0	0.004	-0.016	33.040	0.004	0.004	0.000	0.000	0.000	0.000
314	A	332	PRO	0	-0.007	0.003	30.978	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	333	GLY	0	0.057	0.040	28.995	0.000	0.000	0.000	0.000	0.000	0.000
316	A	334	LEU	0	-0.051	-0.041	30.015	0.004	0.004	0.000	0.000	0.000	0.000
317	A	335	LEU	0	0.016	0.010	26.736	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	336	GLY	0	-0.019	-0.024	29.538	0.009	0.009	0.000	0.000	0.000	0.000
319	A	337	VAL	0	-0.005	-0.024	30.306	-0.011	-0.011	0.000	0.000	0.000	0.000
320	A	338	ASP	-1	-0.811	-0.888	32.433	-0.098	-0.098	0.000	0.000	0.000	0.000
321	A	339	ALA	0	0.045	0.026	34.640	0.002	0.002	0.000	0.000	0.000	0.000
322	A	340	ASN	0	-0.034	-0.005	37.958	0.009	0.009	0.000	0.000	0.000	0.000
323	A	341	ASP	-1	-0.819	-0.887	36.982	-0.077	-0.077	0.000	0.000	0.000	0.000
324	A	342	ASN	0	0.054	0.001	32.465	0.001	0.001	0.000	0.000	0.000	0.000
325	A	343	PRO	0	0.034	0.029	33.406	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	344	LEU	0	0.034	0.027	30.118	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	345	ARG	1	0.879	0.917	28.828	0.095	0.095	0.000	0.000	0.000	0.000
328	A	346	SER	0	-0.021	-0.010	28.903	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	347	LEU	0	-0.036	-0.010	29.753	0.003	0.003	0.000	0.000	0.000	0.000
330	A	348	LEU	0	-0.035	-0.008	24.265	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	349	SER	0	-0.018	-0.032	24.665	-0.013	-0.013	0.000	0.000	0.000	0.000
332	A	350	PRO	0	0.040	0.022	23.851	0.010	0.010	0.000	0.000	0.000	0.000
333	A	351	ALA	0	0.039	0.027	24.438	0.011	0.011	0.000	0.000	0.000	0.000
334	A	352	LEU	0	0.018	0.006	26.365	0.010	0.010	0.000	0.000	0.000	0.000
335	A	353	ALA	0	-0.023	0.004	29.481	0.007	0.007	0.000	0.000	0.000	0.000
336	A	354	THR	0	-0.055	-0.036	27.587	0.008	0.008	0.000	0.000	0.000	0.000
337	A	355	LEU	0	-0.059	-0.029	30.779	0.003	0.003	0.000	0.000	0.000	0.000
338	A	356	HIS	0	0.031	0.014	33.000	0.003	0.003	0.000	0.000	0.000	0.000
339	A	357	GLU	-1	-0.856	-0.890	34.960	-0.040	-0.040	0.000	0.000	0.000	0.000
340	A	358	GLY	0	0.013	0.009	36.006	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	359	ARG	1	0.750	0.831	31.532	0.040	0.040	0.000	0.000	0.000	0.000
342	A	360	ILE	0	0.019	0.030	27.094	0.002	0.002	0.000	0.000	0.000	0.000
343	A	361	THR	0	-0.035	-0.031	26.060	0.003	0.003	0.000	0.000	0.000	0.000
344	A	362	LEU	0	-0.036	-0.018	21.024	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	363	GLY	0	-0.006	0.013	21.760	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	364	GLY	0	0.008	-0.013	18.680	-0.010	-0.010	0.000	0.000	0.000	0.000
347	A	365	ALA	0	-0.034	-0.006	17.060	0.004	0.004	0.000	0.000	0.000	0.000
348	A	366	PRO	0	0.030	0.006	12.852	-0.018	-0.018	0.000	0.000	0.000	0.000
349	A	367	GLY	0	0.028	0.003	12.982	-0.013	-0.013	0.000	0.000	0.000	0.000
350	A	368	LEU	0	0.017	0.005	13.832	0.046	0.046	0.000	0.000	0.000	0.000
351	A	369	GLY	0	-0.013	0.020	16.882	0.036	0.036	0.000	0.000	0.000	0.000
352	A	370	VAL	0	-0.038	-0.024	18.557	0.028	0.028	0.000	0.000	0.000	0.000
353	A	371	THR	0	0.009	-0.003	18.358	-0.046	-0.046	0.000	0.000	0.000	0.000
354	A	372	PRO	0	-0.002	0.014	19.878	0.024	0.024	0.000	0.000	0.000	0.000
355	A	373	ASP	-1	-0.803	-0.892	22.847	-0.117	-0.117	0.000	0.000	0.000	0.000
356	A	374	LEU	0	-0.023	-0.020	23.211	0.010	0.010	0.000	0.000	0.000	0.000
357	A	375	ALA	0	-0.003	0.000	26.624	0.007	0.007	0.000	0.000	0.000	0.000
358	A	376	ALA	0	0.031	0.014	28.988	0.006	0.006	0.000	0.000	0.000	0.000
359	A	377	LEU	0	-0.006	-0.017	26.297	0.005	0.005	0.000	0.000	0.000	0.000
360	A	378	ARG	1	0.881	0.932	26.915	0.155	0.155	0.000	0.000	0.000	0.000
361	A	379	ALA	0	-0.021	0.008	32.459	0.005	0.005	0.000	0.000	0.000	0.000
362	A	380	ALA	0	-0.037	-0.006	33.587	0.005	0.005	0.000	0.000	0.000	0.000
363	A	381	CYS	0	-0.082	-0.029	33.419	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ALA)